3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-4-methyl-3-(2-phenylethyl)-1,3-thiazolidine-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

C36H44F3N5O8S — CID 67682088

IUPAC3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-4-methyl-3-(2-phenylethyl)-1,3-thiazolidine-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC1C(C(=O)NCCC(=O)O)S/C(=N/C(=O)c2ccc(/C(N)=N/CCCC(=O)OC3CCCCC3)cc2)N1CCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H43N5O6S.C2HF3O2/c1-23-30(33(44)37-21-18-28(40)41)46-34(39(23)22-19-24-9-4-2-5-10-24)38-32(43)26-16-14-25(15-17-26)31(35)36-20-8-13-29(42)45-27-11-6-3-7-12-27;3-2(4,5)1(6)7/h2,4-5,9-10,14-17,23,27,30H,3,6-8,11-13,18-22H2,1H3,(H2,35,36)(H,37,44)(H,40,41);(H,6,7)/b38-34+;
InChIKeyDFXZFFAHSZZNCL-XPVOFEIOSA-N
MW763.84 g/mol
LogP4.82
Rot. Bonds14

About 3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-4-methyl-3-(2-phenylethyl)-1,3-thiazolidine-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-4-methyl-3-(2-phenylethyl)-1,3-thiazolidine-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67682088) has the molecular formula C36H44F3N5O8S and a molecular weight of 763.84 g/mol. Its IUPAC name is 3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-4-methyl-3-(2-phenylethyl)-1,3-thiazolidine-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-4-methyl-3-(2-phenylethyl)-1,3-thiazolidine-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID67682088
Molecular FormulaC36H44F3N5O8S
Molecular Weight763.84 g/mol
Exact Mass763.29
IUPAC Name3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-4-methyl-3-(2-phenylethyl)-1,3-thiazolidine-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC1C(C(=O)NCCC(=O)O)S/C(=N/C(=O)c2ccc(/C(N)=N/CCCC(=O)OC3CCCCC3)cc2)N1CCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H43N5O6S.C2HF3O2/c1-23-30(33(44)37-21-18-28(40)41)46-34(39(23)22-19-24-9-4-2-5-10-24)38-32(43)26-16-14-25(15-17-26)31(35)36-20-8-13-29(42)45-27-11-6-3-7-12-27;3-2(4,5)1(6)7/h2,4-5,9-10,14-17,23,27,30H,3,6-8,11-13,18-22H2,1H3,(H2,35,36)(H,37,44)(H,40,41);(H,6,7)/b38-34+;
InChIKeyDFXZFFAHSZZNCL-XPVOFEIOSA-N
XLogP4.82
TPSA201.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500763.84
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-4-methyl-3-(2-phenylethyl)-1,3-thiazolidine-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-4-methyl-3-(2-phenylethyl)-1,3-thiazolidine-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 67682088) is 3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-4-methyl-3-(2-phenylethyl)-1,3-thiazolidine-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-4-methyl-3-(2-phenylethyl)-1,3-thiazolidine-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-4-methyl-3-(2-phenylethyl)-1,3-thiazolidine-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is CC1C(C(=O)NCCC(=O)O)S/C(=N/C(=O)c2ccc(/C(N)=N/CCCC(=O)OC3CCCCC3)cc2)N1CCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-4-methyl-3-(2-phenylethyl)-1,3-thiazolidine-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DFXZFFAHSZZNCL-XPVOFEIOSA-N. The full InChI is InChI=1S/C34H43N5O6S.C2HF3O2/c1-23-30(33(44)37-21-18-28(40)41)46-34(39(23)22-19-24-9-4-2-5-10-24)38-32(43)26-16-14-25(15-17-26)31(35)36-20-8-13-29(42)45-27-11-6-3-7-12-27;3-2(4,5)1(6)7/h2,4-5,9-10,14-17,23,27,30H,3,6-8,11-13,18-22H2,1H3,(H2,35,36)(H,37,44)(H,40,41);(H,6,7)/b38-34+;.
What are the key properties of 3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-4-methyl-3-(2-phenylethyl)-1,3-thiazolidine-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-4-methyl-3-(2-phenylethyl)-1,3-thiazolidine-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 763.84 g/mol, XLogP of 4.82, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-4-methyl-3-(2-phenylethyl)-1,3-thiazolidine-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67682088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).